REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gn1_1_C DATA FIRST_RESID 211 DATA SEQUENCE DSCVLRGVMI NKDVTHPRMR RYIKNPRIVL LDSSLEYXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXEYIHQLCE DIIQLKPDVV ITEKGISDLA QHYLMRANVT DATA SEQUENCE AIRRVRKTDN NRIARACGAR IVSRPEELRE DDVGTGAGLL EIKKIGDEYF DATA SEQUENCE TFITDcKDPK AcTIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 211 D HA 0.000 nan 4.640 nan 0.000 0.175 211 D C 0.000 176.299 176.300 -0.002 0.000 2.045 211 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 211 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 212 S N -0.667 115.031 115.700 -0.003 0.000 2.678 212 S HA 0.206 4.675 4.470 -0.000 0.000 0.290 212 S C -0.793 173.804 174.600 -0.005 0.000 1.047 212 S CA -0.746 57.452 58.200 -0.004 0.000 0.851 212 S CB 0.702 63.900 63.200 -0.003 0.000 1.058 212 S HN 0.446 nan 8.310 nan 0.000 0.451 213 C N 2.531 121.826 119.300 -0.008 0.000 2.996 213 C HA 0.510 4.970 4.460 -0.000 0.000 0.419 213 C C 0.791 175.775 174.990 -0.010 0.000 1.081 213 C CA 0.748 59.759 59.018 -0.011 0.000 1.160 213 C CB -2.500 25.231 27.740 -0.015 0.000 1.687 213 C HN 0.886 nan 8.230 nan 0.000 0.575 214 V N 5.110 125.020 119.914 -0.007 0.000 2.483 214 V HA 0.728 4.848 4.120 -0.000 0.000 0.297 214 V C -0.681 175.413 176.094 0.000 0.000 1.027 214 V CA -0.593 61.706 62.300 -0.002 0.000 0.855 214 V CB 1.440 33.263 31.823 0.001 0.000 0.995 214 V HN 0.449 nan 8.190 nan 0.000 0.424 215 L N 5.494 126.720 121.223 0.004 0.000 2.296 215 L HA 0.825 5.165 4.340 -0.000 0.000 0.286 215 L C 0.153 177.042 176.870 0.033 0.000 1.023 215 L CA -0.652 54.194 54.840 0.011 0.000 0.812 215 L CB 1.464 43.520 42.059 -0.004 0.000 1.223 215 L HN 0.768 nan 8.230 nan 0.000 0.421 216 R N 3.206 123.725 120.500 0.032 0.000 2.668 216 R HA 0.930 5.269 4.340 -0.000 0.000 0.279 216 R C -0.098 176.234 176.300 0.054 0.000 0.976 216 R CA -0.334 55.789 56.100 0.038 0.000 0.978 216 R CB 1.703 32.017 30.300 0.024 0.000 1.133 216 R HN 0.925 nan 8.270 nan 0.000 0.484 217 G N -0.045 108.788 108.800 0.054 0.000 2.347 217 G HA2 0.129 4.089 3.960 -0.000 0.000 0.224 217 G HA3 0.129 4.089 3.960 -0.000 0.000 0.224 217 G C -1.759 173.171 174.900 0.051 0.000 1.318 217 G CA -0.727 44.408 45.100 0.059 0.000 1.016 217 G HN 0.424 nan 8.290 nan 0.000 0.469 218 V N 0.955 120.899 119.914 0.050 0.000 2.789 218 V HA 0.794 4.914 4.120 -0.000 0.000 0.311 218 V C -0.258 175.812 176.094 -0.040 0.000 1.073 218 V CA -0.427 61.878 62.300 0.009 0.000 0.921 218 V CB 1.870 33.691 31.823 -0.003 0.000 1.009 218 V HN 0.944 nan 8.190 nan 0.000 0.426 219 M N 6.862 126.399 119.600 -0.104 0.000 2.142 219 M HA 0.698 5.178 4.480 -0.000 0.000 0.299 219 M C -1.531 174.680 176.300 -0.148 0.000 0.960 219 M CA -0.547 54.578 55.300 -0.292 0.000 0.920 219 M CB 1.351 33.709 32.600 -0.403 0.000 1.541 219 M HN 0.798 nan 8.290 nan 0.000 0.429 220 I N 1.408 121.902 120.570 -0.128 0.000 2.569 220 I HA 0.462 4.632 4.170 -0.000 0.000 0.296 220 I C -0.666 175.432 176.117 -0.032 0.000 1.028 220 I CA -0.731 60.544 61.300 -0.042 0.000 1.082 220 I CB 2.075 40.044 38.000 -0.053 0.000 1.264 220 I HN 0.805 nan 8.210 nan 0.000 0.429 221 N N 5.650 124.310 118.700 -0.065 0.000 2.971 221 N HA 0.128 4.868 4.740 -0.000 0.000 0.294 221 N C -0.963 174.387 175.510 -0.267 0.000 1.210 221 N CA -0.055 52.789 53.050 -0.342 0.000 1.157 221 N CB 0.279 38.605 38.487 -0.268 0.000 1.450 221 N HN 0.467 nan 8.380 nan 0.000 0.527 222 K N 1.139 121.411 120.400 -0.212 0.000 2.533 222 K HA 0.275 4.595 4.320 -0.000 0.000 0.272 222 K C -1.534 175.002 176.600 -0.106 0.000 0.985 222 K CA -0.692 55.514 56.287 -0.135 0.000 0.876 222 K CB 2.012 34.458 32.500 -0.091 0.000 1.452 222 K HN 0.319 nan 8.250 nan 0.000 0.439 223 D N -0.103 120.225 120.400 -0.120 0.000 2.559 223 D HA 0.352 4.991 4.640 -0.000 0.000 0.250 223 D C -0.664 175.534 176.300 -0.170 0.000 1.135 223 D CA -0.578 53.303 54.000 -0.199 0.000 0.955 223 D CB 1.695 42.274 40.800 -0.368 0.000 1.442 223 D HN 0.254 nan 8.370 nan 0.000 0.471 224 V N -0.041 119.757 119.914 -0.194 0.000 3.178 224 V HA 0.225 4.344 4.120 -0.000 0.000 0.306 224 V C 1.542 177.577 176.094 -0.099 0.000 1.107 224 V CA 0.740 62.969 62.300 -0.117 0.000 1.195 224 V CB 0.165 31.929 31.823 -0.099 0.000 0.993 224 V HN 0.804 nan 8.190 nan 0.000 0.493 225 T N -1.433 113.094 114.554 -0.044 0.000 2.851 225 T HA -0.067 4.283 4.350 -0.000 0.000 0.262 225 T C 0.844 175.543 174.700 -0.001 0.000 1.043 225 T CA 1.312 63.399 62.100 -0.021 0.000 1.140 225 T CB -0.369 68.505 68.868 0.009 0.000 0.872 225 T HN 0.940 nan 8.240 nan 0.000 0.446 226 H N 2.031 121.056 119.070 -0.075 0.000 2.539 226 H HA 0.350 4.905 4.556 -0.000 0.000 0.332 226 H C -2.301 172.979 175.328 -0.080 0.000 1.031 226 H CA -2.457 53.548 56.048 -0.072 0.000 1.206 226 H CB 2.298 32.003 29.762 -0.096 0.000 1.446 226 H HN -0.079 nan 8.280 nan 0.000 0.496 227 P HA -0.180 nan 4.420 nan 0.000 0.218 227 P C 1.279 178.646 177.300 0.112 0.000 1.147 227 P CA 1.174 64.271 63.100 -0.005 0.000 0.827 227 P CB 0.301 31.956 31.700 -0.075 0.000 0.778 228 R N -1.633 119.057 120.500 0.316 0.000 2.299 228 R HA 0.162 4.502 4.340 -0.000 0.000 0.197 228 R C 0.932 177.252 176.300 0.033 0.000 0.971 228 R CA 0.260 56.442 56.100 0.137 0.000 1.030 228 R CB -0.438 29.907 30.300 0.074 0.000 0.932 228 R HN 0.365 nan 8.270 nan 0.000 0.477 229 M N 1.212 120.835 119.600 0.038 0.000 2.238 229 M HA 0.117 4.597 4.480 -0.000 0.000 0.347 229 M C 0.991 177.295 176.300 0.006 0.000 1.173 229 M CA 0.194 55.487 55.300 -0.010 0.000 1.147 229 M CB 0.475 33.066 32.600 -0.014 0.000 1.547 229 M HN 0.011 nan 8.290 nan 0.000 0.455 230 R N 2.349 122.855 120.500 0.009 0.000 2.640 230 R HA 0.120 4.460 4.340 -0.000 0.000 0.270 230 R C 0.425 176.753 176.300 0.047 0.000 1.024 230 R CA 0.478 56.602 56.100 0.040 0.000 1.085 230 R CB -0.486 29.842 30.300 0.047 0.000 0.963 230 R HN 0.838 nan 8.270 nan 0.000 0.426 231 R N -0.046 120.507 120.500 0.088 0.000 2.404 231 R HA 0.097 4.437 4.340 -0.000 0.000 0.237 231 R C -0.738 175.660 176.300 0.163 0.000 0.907 231 R CA 0.176 56.335 56.100 0.098 0.000 1.063 231 R CB 0.620 30.986 30.300 0.110 0.000 1.134 231 R HN 0.736 nan 8.270 nan 0.000 0.529 232 Y N 0.764 121.088 120.300 0.040 0.000 2.346 232 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 232 Y C -1.187 174.730 175.900 0.028 0.000 0.985 232 Y CA -0.944 57.181 58.100 0.042 0.000 1.112 232 Y CB 1.053 39.536 38.460 0.038 0.000 1.170 232 Y HN -0.161 nan 8.280 nan 0.000 0.447 233 I N 5.798 126.249 120.570 -0.198 0.000 2.586 233 I HA 0.457 4.627 4.170 -0.000 0.000 0.288 233 I C -0.783 175.230 176.117 -0.172 0.000 1.147 233 I CA -0.879 60.374 61.300 -0.077 0.000 1.047 233 I CB 1.700 39.678 38.000 -0.037 0.000 1.244 233 I HN 0.623 nan 8.210 nan 0.000 0.429 234 K N 3.485 123.856 120.400 -0.048 0.000 2.156 234 K HA 0.468 4.787 4.320 -0.000 0.000 0.271 234 K C 0.343 176.934 176.600 -0.014 0.000 0.995 234 K CA -0.448 55.818 56.287 -0.034 0.000 0.890 234 K CB 0.387 32.926 32.500 0.066 0.000 1.073 234 K HN 0.855 nan 8.250 nan 0.000 0.454 235 N N 1.336 120.023 118.700 -0.022 0.000 2.696 235 N HA -0.124 4.616 4.740 -0.000 0.000 0.256 235 N C -2.387 173.115 175.510 -0.014 0.000 1.031 235 N CA 0.328 53.370 53.050 -0.012 0.000 0.730 235 N CB -0.726 37.761 38.487 0.001 0.000 0.894 235 N HN 0.673 nan 8.380 nan 0.000 0.544 236 P HA 0.129 nan 4.420 nan 0.000 0.277 236 P C -0.709 176.581 177.300 -0.016 0.000 1.240 236 P CA 0.089 63.176 63.100 -0.021 0.000 0.798 236 P CB 0.815 32.495 31.700 -0.033 0.000 0.979 237 R N 2.686 123.178 120.500 -0.013 0.000 2.247 237 R HA 0.486 4.826 4.340 -0.000 0.000 0.329 237 R C 0.004 176.295 176.300 -0.014 0.000 1.014 237 R CA -0.660 55.433 56.100 -0.012 0.000 0.907 237 R CB 0.465 30.759 30.300 -0.010 0.000 1.146 237 R HN 0.506 nan 8.270 nan 0.000 0.499 238 I N 2.814 123.375 120.570 -0.015 0.000 2.428 238 I HA 0.228 4.398 4.170 -0.000 0.000 0.289 238 I C -0.008 176.099 176.117 -0.016 0.000 1.019 238 I CA -0.796 60.495 61.300 -0.016 0.000 1.351 238 I CB 1.685 39.676 38.000 -0.015 0.000 1.412 238 I HN 0.161 nan 8.210 nan 0.000 0.513 239 V N 7.172 127.074 119.914 -0.019 0.000 2.443 239 V HA 0.316 4.436 4.120 -0.000 0.000 0.293 239 V C -0.377 175.704 176.094 -0.021 0.000 1.021 239 V CA -0.618 61.670 62.300 -0.020 0.000 0.848 239 V CB 1.673 33.482 31.823 -0.024 0.000 0.998 239 V HN 0.337 nan 8.190 nan 0.000 0.424 240 L N 6.356 127.568 121.223 -0.019 0.000 2.307 240 L HA 0.640 4.980 4.340 -0.000 0.000 0.282 240 L C -0.137 176.722 176.870 -0.019 0.000 1.051 240 L CA 0.012 54.841 54.840 -0.018 0.000 0.804 240 L CB 1.251 43.301 42.059 -0.015 0.000 1.197 240 L HN 0.444 nan 8.230 nan 0.000 0.431 241 L N 2.308 123.519 121.223 -0.020 0.000 2.350 241 L HA 0.524 4.864 4.340 -0.000 0.000 0.260 241 L C -0.090 176.770 176.870 -0.016 0.000 1.015 241 L CA -0.599 54.230 54.840 -0.020 0.000 0.821 241 L CB 2.493 44.537 42.059 -0.025 0.000 1.370 241 L HN 0.623 nan 8.230 nan 0.000 0.416 242 D N -1.358 119.034 120.400 -0.013 0.000 2.520 242 D HA 0.041 4.681 4.640 -0.000 0.000 0.223 242 D C 0.296 176.592 176.300 -0.007 0.000 1.186 242 D CA 0.033 54.027 54.000 -0.010 0.000 0.821 242 D CB 0.493 41.289 40.800 -0.007 0.000 1.072 242 D HN 0.389 nan 8.370 nan 0.000 0.518 243 S N -0.766 114.929 115.700 -0.009 0.000 2.722 243 S HA 0.592 5.061 4.470 -0.000 0.000 0.292 243 S C 0.023 174.619 174.600 -0.007 0.000 1.135 243 S CA -0.641 57.556 58.200 -0.004 0.000 1.003 243 S CB 1.853 65.050 63.200 -0.004 0.000 1.067 243 S HN 0.019 nan 8.310 nan 0.000 0.546 244 S N -0.136 115.565 115.700 0.002 0.000 2.554 244 S HA 0.491 4.961 4.470 -0.000 0.000 0.278 244 S C -0.357 174.235 174.600 -0.014 0.000 1.242 244 S CA -0.845 57.356 58.200 0.002 0.000 1.051 244 S CB -0.170 63.042 63.200 0.019 0.000 0.986 244 S HN 0.633 nan 8.310 nan 0.000 0.502 245 L N 4.236 125.444 121.223 -0.026 0.000 2.828 245 L HA 0.452 4.791 4.340 -0.000 0.000 0.233 245 L C 0.125 176.969 176.870 -0.043 0.000 1.250 245 L CA -0.028 54.775 54.840 -0.062 0.000 1.125 245 L CB -0.115 41.907 42.059 -0.062 0.000 1.432 245 L HN 0.699 nan 8.230 nan 0.000 0.444 246 E N -1.049 119.147 120.200 -0.008 0.000 2.440 246 E HA 0.595 4.945 4.350 -0.000 0.000 0.263 246 E C -0.873 175.822 176.600 0.159 0.000 0.938 246 E CA -0.646 55.783 56.400 0.048 0.000 0.831 246 E CB 1.239 30.974 29.700 0.058 0.000 1.456 246 E HN 0.123 nan 8.360 nan 0.000 0.427 274 Y N 0.954 121.270 120.300 0.027 0.000 2.181 274 Y HA -0.088 4.461 4.550 -0.000 0.000 0.288 274 Y C 1.794 177.683 175.900 -0.018 0.000 1.146 274 Y CA 2.276 60.380 58.100 0.007 0.000 1.164 274 Y CB 0.019 38.481 38.460 0.004 0.000 0.982 274 Y HN 0.342 nan 8.280 nan 0.000 0.515 275 I N 0.470 120.947 120.570 -0.155 0.000 2.208 275 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 275 I C 2.453 178.375 176.117 -0.325 0.000 1.097 275 I CA 2.135 63.262 61.300 -0.288 0.000 1.363 275 I CB -1.704 36.241 38.000 -0.092 0.000 1.051 275 I HN 0.381 nan 8.210 nan 0.000 0.413 276 H N 1.579 120.438 119.070 -0.351 0.000 2.265 276 H HA -0.237 4.319 4.556 -0.000 0.000 0.293 276 H C 2.225 177.285 175.328 -0.447 0.000 1.089 276 H CA 2.245 57.923 56.048 -0.616 0.000 1.244 276 H CB 0.005 29.550 29.762 -0.362 0.000 1.355 276 H HN 0.191 nan 8.280 nan 0.000 0.485 277 Q N -0.324 119.255 119.800 -0.368 0.000 2.167 277 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 277 Q C 2.592 178.385 176.000 -0.345 0.000 0.970 277 Q CA 0.912 56.498 55.803 -0.362 0.000 0.855 277 Q CB -0.355 28.316 28.738 -0.111 0.000 0.911 277 Q HN 0.415 nan 8.270 nan 0.000 0.438 278 L N -0.154 120.857 121.223 -0.353 0.000 2.013 278 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 278 L C 2.559 179.258 176.870 -0.284 0.000 1.073 278 L CA 1.652 56.304 54.840 -0.314 0.000 0.753 278 L CB -0.961 40.862 42.059 -0.393 0.000 0.890 278 L HN 0.231 nan 8.230 nan 0.000 0.432 279 C N -1.348 117.737 119.300 -0.359 0.000 2.425 279 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 279 C C 2.666 177.481 174.990 -0.293 0.000 1.280 279 C CA 0.401 59.237 59.018 -0.303 0.000 1.744 279 C CB -0.702 26.822 27.740 -0.361 0.000 1.989 279 C HN 0.486 nan 8.230 nan 0.000 0.491 280 E N 1.010 120.943 120.200 -0.444 0.000 2.204 280 E HA -0.118 4.231 4.350 -0.000 0.000 0.194 280 E C 1.645 178.127 176.600 -0.196 0.000 0.989 280 E CA 1.038 57.229 56.400 -0.349 0.000 0.824 280 E CB -0.357 29.026 29.700 -0.529 0.000 0.756 280 E HN 0.539 nan 8.360 nan 0.000 0.477 281 D N -0.597 119.692 120.400 -0.185 0.000 2.137 281 D HA -0.039 4.601 4.640 -0.000 0.000 0.202 281 D C 1.982 178.226 176.300 -0.092 0.000 0.970 281 D CA 0.584 54.513 54.000 -0.118 0.000 0.837 281 D CB -0.007 40.728 40.800 -0.109 0.000 0.981 281 D HN 0.237 nan 8.370 nan 0.000 0.475 282 I N 0.821 121.329 120.570 -0.103 0.000 2.163 282 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 282 I C 2.313 178.396 176.117 -0.057 0.000 1.081 282 I CA 0.782 62.037 61.300 -0.074 0.000 1.353 282 I CB -0.185 37.769 38.000 -0.076 0.000 1.054 282 I HN -0.073 nan 8.210 nan 0.000 0.407 283 I N 1.016 121.549 120.570 -0.061 0.000 2.530 283 I HA -0.343 3.827 4.170 -0.000 0.000 0.257 283 I C 3.174 179.273 176.117 -0.031 0.000 1.179 283 I CA 1.494 62.773 61.300 -0.036 0.000 1.440 283 I CB -0.865 37.121 38.000 -0.023 0.000 1.087 283 I HN 0.379 nan 8.210 nan 0.000 0.440 284 Q N 0.581 120.355 119.800 -0.043 0.000 2.112 284 Q HA -0.209 4.131 4.340 -0.000 0.000 0.206 284 Q C 2.086 178.073 176.000 -0.022 0.000 0.987 284 Q CA 1.732 57.516 55.803 -0.032 0.000 0.858 284 Q CB -0.922 27.793 28.738 -0.039 0.000 0.905 284 Q HN 0.402 nan 8.270 nan 0.000 0.420 285 L N -0.270 120.938 121.223 -0.024 0.000 2.376 285 L HA 0.121 4.461 4.340 -0.000 0.000 0.219 285 L C 0.596 177.457 176.870 -0.014 0.000 1.133 285 L CA 1.421 56.250 54.840 -0.019 0.000 0.816 285 L CB -0.853 41.194 42.059 -0.021 0.000 0.933 285 L HN 0.635 nan 8.230 nan 0.000 0.449 286 K N -0.092 120.299 120.400 -0.015 0.000 3.549 286 K HA -0.110 4.210 4.320 -0.000 0.000 0.275 286 K C -2.328 174.265 176.600 -0.011 0.000 1.060 286 K CA -0.055 56.225 56.287 -0.010 0.000 0.812 286 K CB -1.144 31.352 32.500 -0.006 0.000 1.374 286 K HN 0.269 nan 8.250 nan 0.000 0.455 287 P HA 0.227 nan 4.420 nan 0.000 0.283 287 P C -0.279 177.013 177.300 -0.014 0.000 1.271 287 P CA -0.358 62.733 63.100 -0.015 0.000 0.841 287 P CB 1.054 32.742 31.700 -0.019 0.000 1.122 288 D N -0.445 119.947 120.400 -0.013 0.000 2.323 288 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 288 D C 0.348 176.638 176.300 -0.016 0.000 0.973 288 D CA 1.057 55.050 54.000 -0.012 0.000 0.890 288 D CB 0.515 41.309 40.800 -0.010 0.000 1.011 288 D HN 0.097 nan 8.370 nan 0.000 0.499 289 V N 1.174 121.077 119.914 -0.018 0.000 2.735 289 V HA 0.422 4.542 4.120 -0.000 0.000 0.310 289 V C -0.270 175.811 176.094 -0.022 0.000 1.061 289 V CA -0.798 61.490 62.300 -0.020 0.000 0.913 289 V CB 2.967 34.778 31.823 -0.020 0.000 1.005 289 V HN -0.247 nan 8.190 nan 0.000 0.428 290 V N 5.320 125.220 119.914 -0.024 0.000 2.482 290 V HA 0.539 4.659 4.120 -0.000 0.000 0.295 290 V C -0.533 175.546 176.094 -0.025 0.000 1.026 290 V CA -0.246 62.039 62.300 -0.026 0.000 0.856 290 V CB 1.647 33.453 31.823 -0.029 0.000 1.001 290 V HN 0.680 nan 8.190 nan 0.000 0.424 291 I N 3.666 124.221 120.570 -0.024 0.000 2.474 291 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 291 I C -0.033 176.070 176.117 -0.023 0.000 1.005 291 I CA -0.296 60.989 61.300 -0.024 0.000 1.113 291 I CB 2.326 40.312 38.000 -0.023 0.000 1.289 291 I HN 0.594 nan 8.210 nan 0.000 0.436 292 T N 2.603 117.143 114.554 -0.023 0.000 2.896 292 T HA 0.300 4.650 4.350 -0.000 0.000 0.297 292 T C 0.464 175.153 174.700 -0.018 0.000 1.108 292 T CA -0.408 61.679 62.100 -0.020 0.000 1.004 292 T CB 1.799 70.655 68.868 -0.021 0.000 1.159 292 T HN 0.708 nan 8.240 nan 0.000 0.499 293 E N 0.740 120.931 120.200 -0.015 0.000 2.216 293 E HA 0.061 4.410 4.350 -0.000 0.000 0.192 293 E C 0.757 177.350 176.600 -0.011 0.000 0.988 293 E CA 0.452 56.844 56.400 -0.013 0.000 0.834 293 E CB 0.273 29.967 29.700 -0.011 0.000 0.772 293 E HN 0.238 nan 8.360 nan 0.000 0.479 294 K N 0.247 120.642 120.400 -0.010 0.000 2.836 294 K HA 0.329 4.649 4.320 -0.000 0.000 0.300 294 K C 0.553 177.149 176.600 -0.007 0.000 1.004 294 K CA -0.299 55.984 56.287 -0.006 0.000 1.140 294 K CB -0.252 32.247 32.500 -0.002 0.000 1.458 294 K HN 0.037 nan 8.250 nan 0.000 0.550 295 G N -0.109 108.689 108.800 -0.002 0.000 2.511 295 G HA2 0.644 4.603 3.960 -0.000 0.000 0.316 295 G HA3 0.644 4.603 3.960 -0.000 0.000 0.316 295 G C -0.686 174.213 174.900 -0.001 0.000 1.210 295 G CA -0.610 44.489 45.100 -0.001 0.000 0.969 295 G HN 0.318 nan 8.290 nan 0.000 0.492 296 I N 1.104 121.676 120.570 0.002 0.000 2.468 296 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 296 I C 0.542 176.672 176.117 0.021 0.000 1.039 296 I CA -0.687 60.615 61.300 0.005 0.000 1.074 296 I CB 2.078 40.079 38.000 0.002 0.000 1.228 296 I HN 0.601 nan 8.210 nan 0.000 0.436 297 S N 2.398 118.114 115.700 0.025 0.000 2.576 297 S HA 0.071 4.541 4.470 -0.000 0.000 0.272 297 S C 0.552 175.192 174.600 0.066 0.000 1.352 297 S CA -0.244 57.983 58.200 0.044 0.000 1.021 297 S CB 1.022 64.251 63.200 0.048 0.000 0.887 297 S HN 0.591 nan 8.310 nan 0.000 0.542 298 D N 0.515 120.962 120.400 0.078 0.000 2.144 298 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 298 D C 1.688 178.080 176.300 0.153 0.000 0.984 298 D CA 0.887 54.955 54.000 0.114 0.000 0.834 298 D CB -0.340 40.519 40.800 0.098 0.000 0.955 298 D HN 0.421 nan 8.370 nan 0.000 0.465 299 L N 0.722 122.023 121.223 0.131 0.000 2.017 299 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 299 L C 2.066 179.069 176.870 0.222 0.000 1.073 299 L CA 1.671 56.614 54.840 0.173 0.000 0.745 299 L CB -0.853 41.297 42.059 0.153 0.000 0.894 299 L HN 0.022 nan 8.230 nan 0.000 0.432 300 A N -1.143 121.761 122.820 0.139 0.000 1.908 300 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 300 A C 2.151 179.807 177.584 0.119 0.000 1.181 300 A CA 1.826 53.925 52.037 0.103 0.000 0.627 300 A CB -0.636 18.373 19.000 0.015 0.000 0.818 300 A HN 0.668 nan 8.150 nan 0.000 0.445 301 Q N -1.609 118.255 119.800 0.105 0.000 2.181 301 Q HA -0.260 4.079 4.340 -0.000 0.000 0.205 301 Q C 1.969 177.973 176.000 0.006 0.000 0.980 301 Q CA 1.929 57.776 55.803 0.073 0.000 0.862 301 Q CB -0.274 28.536 28.738 0.120 0.000 0.905 301 Q HN 0.900 nan 8.270 nan 0.000 0.429 302 H N -1.103 117.990 119.070 0.040 0.000 2.355 302 H HA -0.065 4.491 4.556 -0.000 0.000 0.303 302 H C 1.463 176.769 175.328 -0.038 0.000 1.061 302 H CA 1.184 57.204 56.048 -0.046 0.000 1.368 302 H CB 0.060 29.801 29.762 -0.036 0.000 1.412 302 H HN 0.183 nan 8.280 nan 0.000 0.523 303 Y N 0.499 120.844 120.300 0.075 0.000 2.128 303 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 303 Y C 2.288 178.173 175.900 -0.026 0.000 1.154 303 Y CA 1.609 59.731 58.100 0.037 0.000 1.149 303 Y CB -0.350 38.132 38.460 0.037 0.000 0.976 303 Y HN 0.143 nan 8.280 nan 0.000 0.505 304 L N -1.109 120.190 121.223 0.127 0.000 2.046 304 L HA -0.291 4.049 4.340 -0.000 0.000 0.208 304 L C 2.598 179.445 176.870 -0.038 0.000 1.077 304 L CA 1.277 56.136 54.840 0.031 0.000 0.747 304 L CB -0.549 41.511 42.059 0.002 0.000 0.896 304 L HN 0.311 nan 8.230 nan 0.000 0.432 305 M N 0.283 119.812 119.600 -0.119 0.000 2.159 305 M HA -0.243 4.237 4.480 -0.000 0.000 0.263 305 M C 2.845 179.031 176.300 -0.190 0.000 1.063 305 M CA 2.195 57.357 55.300 -0.231 0.000 1.110 305 M CB -0.371 31.922 32.600 -0.511 0.000 1.374 305 M HN 0.302 nan 8.290 nan 0.000 0.411 306 R N -0.028 120.383 120.500 -0.149 0.000 2.115 306 R HA 0.114 4.454 4.340 -0.000 0.000 0.230 306 R C 1.814 178.085 176.300 -0.048 0.000 1.111 306 R CA 1.524 57.565 56.100 -0.098 0.000 0.976 306 R CB -1.642 28.602 30.300 -0.092 0.000 0.870 306 R HN 0.621 nan 8.270 nan 0.000 0.445 307 A N 0.040 122.848 122.820 -0.020 0.000 2.370 307 A HA 0.278 4.598 4.320 -0.000 0.000 0.238 307 A C 0.731 178.305 177.584 -0.016 0.000 1.289 307 A CA 0.326 52.362 52.037 -0.001 0.000 0.885 307 A CB -0.974 18.042 19.000 0.027 0.000 0.961 307 A HN 0.789 nan 8.150 nan 0.000 0.499 308 N N -1.282 117.395 118.700 -0.038 0.000 2.740 308 N HA -0.145 4.595 4.740 -0.000 0.000 0.248 308 N C -0.943 174.550 175.510 -0.029 0.000 1.062 308 N CA 0.366 53.394 53.050 -0.036 0.000 0.704 308 N CB -0.787 37.688 38.487 -0.020 0.000 0.968 308 N HN 0.162 nan 8.380 nan 0.000 0.547 309 V N 1.247 121.139 119.914 -0.035 0.000 2.384 309 V HA 0.302 4.422 4.120 -0.000 0.000 0.287 309 V C 0.658 176.731 176.094 -0.035 0.000 1.020 309 V CA -0.461 61.822 62.300 -0.028 0.000 0.850 309 V CB 1.694 33.504 31.823 -0.022 0.000 0.987 309 V HN 0.116 nan 8.190 nan 0.000 0.436 310 T N 4.719 119.257 114.554 -0.027 0.000 2.869 310 T HA 0.602 4.952 4.350 -0.000 0.000 0.295 310 T C 0.153 174.837 174.700 -0.026 0.000 0.987 310 T CA -0.012 62.072 62.100 -0.027 0.000 1.109 310 T CB 1.143 70.000 68.868 -0.019 0.000 0.932 310 T HN 0.927 nan 8.240 nan 0.000 0.518 311 A N 3.851 126.655 122.820 -0.026 0.000 2.355 311 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 311 A C -0.683 176.885 177.584 -0.027 0.000 1.094 311 A CA -0.740 51.283 52.037 -0.023 0.000 0.764 311 A CB 0.779 19.768 19.000 -0.017 0.000 1.230 311 A HN 0.831 nan 8.150 nan 0.000 0.448 312 I N 2.201 122.754 120.570 -0.029 0.000 2.498 312 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 312 I C 0.047 176.146 176.117 -0.030 0.000 1.032 312 I CA -0.782 60.496 61.300 -0.036 0.000 1.073 312 I CB 2.253 40.230 38.000 -0.039 0.000 1.251 312 I HN 0.947 nan 8.210 nan 0.000 0.426 313 R N 4.444 124.925 120.500 -0.031 0.000 2.902 313 R HA 0.687 5.027 4.340 -0.000 0.000 0.258 313 R C -0.313 175.971 176.300 -0.027 0.000 1.071 313 R CA -0.887 55.198 56.100 -0.025 0.000 1.024 313 R CB 0.654 30.943 30.300 -0.018 0.000 1.184 313 R HN 0.388 nan 8.270 nan 0.000 0.492 314 R N -0.684 119.803 120.500 -0.021 0.000 3.333 314 R HA -0.107 4.233 4.340 -0.000 0.000 0.256 314 R C -0.920 175.365 176.300 -0.025 0.000 1.010 314 R CA 0.525 56.613 56.100 -0.021 0.000 0.680 314 R CB -2.364 27.924 30.300 -0.021 0.000 1.102 314 R HN 0.483 nan 8.270 nan 0.000 0.440 315 V N 1.447 121.346 119.914 -0.025 0.000 2.546 315 V HA 0.208 4.328 4.120 -0.000 0.000 0.284 315 V C 1.580 177.661 176.094 -0.020 0.000 1.050 315 V CA -0.438 61.847 62.300 -0.026 0.000 0.981 315 V CB 1.482 33.289 31.823 -0.026 0.000 0.990 315 V HN 0.204 nan 8.190 nan 0.000 0.474 316 R N 3.118 123.606 120.500 -0.020 0.000 2.640 316 R HA 0.061 4.401 4.340 -0.000 0.000 0.270 316 R C 1.287 177.579 176.300 -0.012 0.000 1.024 316 R CA -0.081 56.011 56.100 -0.015 0.000 1.085 316 R CB 0.540 30.832 30.300 -0.013 0.000 0.963 316 R HN 0.650 nan 8.270 nan 0.000 0.426 317 K N 0.883 121.277 120.400 -0.009 0.000 2.057 317 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 317 K C 2.084 178.679 176.600 -0.007 0.000 1.049 317 K CA 2.210 58.492 56.287 -0.008 0.000 0.931 317 K CB -0.181 32.316 32.500 -0.006 0.000 0.714 317 K HN 0.751 nan 8.250 nan 0.000 0.440 318 T N 0.305 114.855 114.554 -0.006 0.000 2.674 318 T HA -0.173 4.176 4.350 -0.000 0.000 0.265 318 T C 1.611 176.307 174.700 -0.007 0.000 1.039 318 T CA 1.477 63.574 62.100 -0.005 0.000 1.150 318 T CB -0.394 68.472 68.868 -0.004 0.000 0.864 318 T HN 0.034 nan 8.240 nan 0.000 0.427 319 D N 1.458 121.853 120.400 -0.009 0.000 2.123 319 D HA -0.099 4.541 4.640 -0.000 0.000 0.196 319 D C 2.208 178.500 176.300 -0.013 0.000 0.992 319 D CA 1.124 55.117 54.000 -0.012 0.000 0.833 319 D CB -0.677 40.112 40.800 -0.017 0.000 0.954 319 D HN 0.350 nan 8.370 nan 0.000 0.455 320 N N 0.856 119.549 118.700 -0.013 0.000 2.149 320 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 320 N C 1.295 176.799 175.510 -0.010 0.000 1.019 320 N CA 1.083 54.125 53.050 -0.013 0.000 0.857 320 N CB -0.254 38.225 38.487 -0.013 0.000 0.997 320 N HN 0.261 nan 8.380 nan 0.000 0.426 321 N N -0.381 118.314 118.700 -0.008 0.000 2.080 321 N HA -0.035 4.705 4.740 -0.000 0.000 0.189 321 N C 1.676 177.183 175.510 -0.005 0.000 1.036 321 N CA 0.784 53.831 53.050 -0.006 0.000 0.846 321 N CB 0.011 38.495 38.487 -0.005 0.000 1.015 321 N HN 0.205 nan 8.380 nan 0.000 0.423 322 R N 0.785 121.281 120.500 -0.005 0.000 2.103 322 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 322 R C 2.149 178.447 176.300 -0.004 0.000 1.142 322 R CA 1.120 57.218 56.100 -0.004 0.000 0.960 322 R CB -0.570 29.727 30.300 -0.004 0.000 0.858 322 R HN 0.342 nan 8.270 nan 0.000 0.439 323 I N 0.613 121.179 120.570 -0.007 0.000 2.286 323 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 323 I C 2.681 178.794 176.117 -0.006 0.000 1.115 323 I CA 1.134 62.430 61.300 -0.007 0.000 1.392 323 I CB -0.462 37.532 38.000 -0.011 0.000 1.065 323 I HN 0.184 nan 8.210 nan 0.000 0.418 324 A N 0.841 123.657 122.820 -0.007 0.000 1.883 324 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 324 A C 2.436 180.017 177.584 -0.004 0.000 1.186 324 A CA 1.972 54.005 52.037 -0.006 0.000 0.624 324 A CB -0.656 18.340 19.000 -0.007 0.000 0.822 324 A HN 0.337 nan 8.150 nan 0.000 0.444 325 R N -0.635 119.863 120.500 -0.003 0.000 2.075 325 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 325 R C 2.346 178.646 176.300 -0.000 0.000 1.126 325 R CA 1.408 57.508 56.100 -0.001 0.000 0.963 325 R CB -0.395 29.905 30.300 -0.000 0.000 0.858 325 R HN 0.455 nan 8.270 nan 0.000 0.435 326 A N 0.218 123.038 122.820 0.001 0.000 1.902 326 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 326 A C 2.343 179.928 177.584 0.001 0.000 1.181 326 A CA 1.541 53.580 52.037 0.003 0.000 0.623 326 A CB -0.697 18.306 19.000 0.006 0.000 0.818 326 A HN 0.743 nan 8.150 nan 0.000 0.443 327 C N -3.251 116.048 119.300 -0.002 0.000 2.906 327 C HA 0.577 5.036 4.460 -0.000 0.000 0.274 327 C C 1.705 176.693 174.990 -0.004 0.000 1.257 327 C CA 0.159 59.175 59.018 -0.003 0.000 1.695 327 C CB -0.540 27.196 27.740 -0.006 0.000 1.958 327 C HN 1.726 nan 8.230 nan 0.000 0.619 328 G N 1.061 109.859 108.800 -0.004 0.000 2.147 328 G HA2 0.148 4.108 3.960 -0.000 0.000 0.244 328 G HA3 0.148 4.108 3.960 -0.000 0.000 0.244 328 G C 0.225 175.122 174.900 -0.006 0.000 1.005 328 G CA 0.420 45.518 45.100 -0.004 0.000 0.713 328 G HN 1.461 nan 8.290 nan 0.000 0.515 329 A N -0.568 122.248 122.820 -0.007 0.000 2.271 329 A HA 0.846 5.166 4.320 -0.000 0.000 0.288 329 A C 0.673 178.252 177.584 -0.008 0.000 1.094 329 A CA 0.066 52.098 52.037 -0.008 0.000 0.828 329 A CB 0.631 19.625 19.000 -0.010 0.000 1.091 329 A HN 0.797 nan 8.150 nan 0.000 0.493 330 R N 1.626 122.120 120.500 -0.009 0.000 2.310 330 R HA 0.443 4.783 4.340 -0.000 0.000 0.316 330 R C -1.014 175.280 176.300 -0.010 0.000 1.004 330 R CA -0.464 55.631 56.100 -0.008 0.000 0.900 330 R CB 0.119 30.415 30.300 -0.008 0.000 1.152 330 R HN 0.716 nan 8.270 nan 0.000 0.513 331 I N 4.693 125.257 120.570 -0.010 0.000 2.906 331 I HA -0.085 4.085 4.170 -0.000 0.000 0.301 331 I C 0.077 176.188 176.117 -0.010 0.000 1.221 331 I CA 0.493 61.787 61.300 -0.011 0.000 1.435 331 I CB 0.351 38.345 38.000 -0.009 0.000 1.345 331 I HN 0.287 nan 8.210 nan 0.000 0.558 332 V N 5.664 125.570 119.914 -0.012 0.000 3.046 332 V HA 0.294 4.414 4.120 -0.000 0.000 0.316 332 V C 0.464 176.551 176.094 -0.012 0.000 1.104 332 V CA -0.283 62.009 62.300 -0.012 0.000 1.006 332 V CB 2.113 33.926 31.823 -0.015 0.000 1.058 332 V HN 0.859 nan 8.190 nan 0.000 0.440 333 S N 0.647 116.341 115.700 -0.010 0.000 2.527 333 S HA 0.204 4.674 4.470 -0.000 0.000 0.225 333 S C 0.958 175.551 174.600 -0.011 0.000 1.046 333 S CA 0.685 58.880 58.200 -0.008 0.000 0.929 333 S CB 0.116 63.314 63.200 -0.003 0.000 0.851 333 S HN 0.841 nan 8.310 nan 0.000 0.565 334 R N 2.187 122.681 120.500 -0.010 0.000 2.246 334 R HA 0.541 4.881 4.340 -0.000 0.000 0.332 334 R C -2.501 173.784 176.300 -0.025 0.000 0.974 334 R CA -2.095 53.997 56.100 -0.014 0.000 0.837 334 R CB -0.727 29.571 30.300 -0.003 0.000 1.145 334 R HN 0.125 nan 8.270 nan 0.000 0.467 335 P HA -0.334 nan 4.420 nan 0.000 0.220 335 P C 0.536 177.809 177.300 -0.044 0.000 1.146 335 P CA 2.067 65.138 63.100 -0.050 0.000 0.816 335 P CB 0.273 31.927 31.700 -0.075 0.000 0.764 336 E N -0.281 119.898 120.200 -0.036 0.000 2.481 336 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 336 E C 1.522 178.109 176.600 -0.021 0.000 1.047 336 E CA 0.308 56.690 56.400 -0.029 0.000 0.867 336 E CB -0.520 29.167 29.700 -0.021 0.000 0.858 336 E HN 0.459 nan 8.360 nan 0.000 0.513 337 E N 1.637 121.826 120.200 -0.019 0.000 2.340 337 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 337 E C 0.619 177.210 176.600 -0.016 0.000 0.996 337 E CA -0.224 56.167 56.400 -0.014 0.000 0.869 337 E CB -0.193 29.500 29.700 -0.011 0.000 0.835 337 E HN 0.202 nan 8.360 nan 0.000 0.493 338 L N 2.544 123.755 121.223 -0.020 0.000 2.653 338 L HA -0.020 4.320 4.340 -0.000 0.000 0.288 338 L C 0.682 177.543 176.870 -0.017 0.000 1.243 338 L CA 0.703 55.532 54.840 -0.019 0.000 0.906 338 L CB -0.079 41.965 42.059 -0.024 0.000 1.154 338 L HN 0.093 nan 8.230 nan 0.000 0.498 339 R N 1.430 121.922 120.500 -0.014 0.000 2.892 339 R HA 0.176 4.516 4.340 -0.000 0.000 0.265 339 R C 0.570 176.864 176.300 -0.011 0.000 1.025 339 R CA -0.929 55.164 56.100 -0.011 0.000 0.982 339 R CB 1.501 31.796 30.300 -0.009 0.000 1.185 339 R HN 0.484 nan 8.270 nan 0.000 0.484 340 E N 1.664 121.858 120.200 -0.010 0.000 2.048 340 E HA -0.249 4.100 4.350 -0.000 0.000 0.202 340 E C 0.946 177.541 176.600 -0.008 0.000 1.021 340 E CA 2.424 58.819 56.400 -0.009 0.000 0.825 340 E CB -0.139 29.557 29.700 -0.007 0.000 0.756 340 E HN 0.664 nan 8.360 nan 0.000 0.454 341 D N -0.161 120.235 120.400 -0.007 0.000 2.354 341 D HA -0.183 4.456 4.640 -0.000 0.000 0.216 341 D C 0.954 177.250 176.300 -0.007 0.000 0.970 341 D CA 0.897 54.893 54.000 -0.006 0.000 0.905 341 D CB -0.292 40.504 40.800 -0.005 0.000 0.903 341 D HN 0.296 nan 8.370 nan 0.000 0.508 342 D N 0.638 121.033 120.400 -0.009 0.000 2.162 342 D HA -0.024 4.615 4.640 -0.000 0.000 0.203 342 D C 0.570 176.864 176.300 -0.011 0.000 0.967 342 D CA 0.227 54.222 54.000 -0.010 0.000 0.840 342 D CB 0.501 41.294 40.800 -0.012 0.000 0.972 342 D HN 0.083 nan 8.370 nan 0.000 0.482 343 V N 1.724 121.631 119.914 -0.011 0.000 2.493 343 V HA 0.220 4.340 4.120 -0.000 0.000 0.292 343 V C 1.144 177.232 176.094 -0.010 0.000 1.016 343 V CA -0.291 62.002 62.300 -0.012 0.000 1.097 343 V CB 0.575 32.391 31.823 -0.012 0.000 0.947 343 V HN 0.004 nan 8.190 nan 0.000 0.479 344 G N 3.126 111.920 108.800 -0.010 0.000 2.370 344 G HA2 0.471 4.431 3.960 -0.000 0.000 0.272 344 G HA3 0.471 4.431 3.960 -0.000 0.000 0.272 344 G C 0.638 175.533 174.900 -0.009 0.000 1.208 344 G CA 0.317 45.411 45.100 -0.009 0.000 0.856 344 G HN 0.964 nan 8.290 nan 0.000 0.500 345 T N -1.114 113.436 114.554 -0.007 0.000 3.209 345 T HA 0.207 4.557 4.350 -0.000 0.000 0.295 345 T C 1.726 176.422 174.700 -0.006 0.000 0.977 345 T CA 0.678 62.774 62.100 -0.007 0.000 0.922 345 T CB 0.711 69.576 68.868 -0.005 0.000 1.152 345 T HN 0.559 nan 8.240 nan 0.000 0.527 346 G N 1.197 109.995 108.800 -0.005 0.000 2.650 346 G HA2 0.445 4.405 3.960 -0.000 0.000 0.214 346 G HA3 0.445 4.405 3.960 -0.000 0.000 0.214 346 G C 0.618 175.516 174.900 -0.003 0.000 1.136 346 G CA 0.193 45.291 45.100 -0.003 0.000 0.789 346 G HN 0.840 nan 8.290 nan 0.000 0.536 347 A N -0.153 122.663 122.820 -0.006 0.000 2.290 347 A HA 0.638 4.958 4.320 -0.000 0.000 0.310 347 A C 1.198 178.774 177.584 -0.014 0.000 1.202 347 A CA 0.140 52.172 52.037 -0.007 0.000 0.837 347 A CB 1.419 20.414 19.000 -0.008 0.000 1.139 347 A HN 0.314 nan 8.150 nan 0.000 0.509 348 G N 1.023 109.814 108.800 -0.016 0.000 3.126 348 G HA2 0.425 4.384 3.960 -0.000 0.000 0.224 348 G HA3 0.425 4.384 3.960 -0.000 0.000 0.224 348 G C -0.048 174.825 174.900 -0.045 0.000 1.142 348 G CA 0.172 45.259 45.100 -0.021 0.000 0.759 348 G HN 0.673 nan 8.290 nan 0.000 0.550 349 L N 1.096 122.281 121.223 -0.063 0.000 2.676 349 L HA 0.401 4.741 4.340 -0.000 0.000 0.262 349 L C -2.143 174.650 176.870 -0.128 0.000 0.932 349 L CA -0.586 54.172 54.840 -0.135 0.000 0.932 349 L CB 1.834 43.808 42.059 -0.142 0.000 1.355 349 L HN -0.091 nan 8.230 nan 0.000 0.421 350 L N 5.156 126.273 121.223 -0.176 0.000 2.295 350 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 350 L C -0.670 176.107 176.870 -0.156 0.000 1.018 350 L CA 0.048 54.827 54.840 -0.101 0.000 0.841 350 L CB 1.448 43.468 42.059 -0.065 0.000 1.218 350 L HN 0.902 nan 8.230 nan 0.000 0.424 351 E N 5.577 125.750 120.200 -0.045 0.000 2.218 351 E HA 0.405 4.755 4.350 -0.000 0.000 0.263 351 E C -1.216 175.522 176.600 0.229 0.000 0.879 351 E CA -0.609 55.804 56.400 0.021 0.000 0.762 351 E CB 1.609 31.299 29.700 -0.017 0.000 1.166 351 E HN 0.664 nan 8.360 nan 0.000 0.415 352 I N 4.173 124.875 120.570 0.219 0.000 2.310 352 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 352 I C 0.486 176.828 176.117 0.375 0.000 1.073 352 I CA -0.205 61.260 61.300 0.274 0.000 1.216 352 I CB 0.660 38.741 38.000 0.134 0.000 1.415 352 I HN 0.472 nan 8.210 nan 0.000 0.480 353 K N 5.808 126.484 120.400 0.460 0.000 2.210 353 K HA 0.612 4.931 4.320 -0.000 0.000 0.236 353 K C -0.457 176.387 176.600 0.406 0.000 1.016 353 K CA -0.793 55.728 56.287 0.390 0.000 0.913 353 K CB 1.270 33.927 32.500 0.261 0.000 1.141 353 K HN 0.537 nan 8.250 nan 0.000 0.462 354 K N 0.954 121.445 120.400 0.152 0.000 2.206 354 K HA 0.614 4.934 4.320 -0.000 0.000 0.264 354 K C -1.304 175.341 176.600 0.075 0.000 0.967 354 K CA -0.474 55.760 56.287 -0.088 0.000 0.844 354 K CB 0.709 32.925 32.500 -0.474 0.000 1.099 354 K HN 0.583 nan 8.250 nan 0.000 0.441 355 I N 4.129 124.820 120.570 0.201 0.000 2.478 355 I HA 0.300 4.470 4.170 -0.000 0.000 0.287 355 I C 0.599 176.813 176.117 0.162 0.000 1.042 355 I CA -0.442 60.948 61.300 0.150 0.000 1.067 355 I CB 1.676 39.716 38.000 0.068 0.000 1.233 355 I HN 1.058 nan 8.210 nan 0.000 0.431 356 G N 5.716 114.557 108.800 0.068 0.000 2.566 356 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 356 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 356 G C 0.297 175.217 174.900 0.034 0.000 1.225 356 G CA 0.433 45.568 45.100 0.059 0.000 0.966 356 G HN 0.689 nan 8.290 nan 0.000 0.560 357 D N 1.312 121.736 120.400 0.039 0.000 2.349 357 D HA 0.133 4.773 4.640 -0.000 0.000 0.215 357 D C 0.794 177.082 176.300 -0.020 0.000 1.016 357 D CA 0.654 54.654 54.000 -0.000 0.000 0.870 357 D CB 0.472 41.278 40.800 0.009 0.000 0.917 357 D HN 0.355 nan 8.370 nan 0.000 0.524 358 E N -0.024 120.188 120.200 0.021 0.000 2.249 358 E HA 0.327 4.677 4.350 -0.000 0.000 0.263 358 E C -0.957 175.596 176.600 -0.079 0.000 0.950 358 E CA -0.772 55.591 56.400 -0.062 0.000 0.827 358 E CB 1.458 31.053 29.700 -0.175 0.000 1.220 358 E HN -0.021 nan 8.360 nan 0.000 0.411 359 Y N 0.207 120.384 120.300 -0.205 0.000 2.387 359 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 359 Y C -0.357 175.323 175.900 -0.366 0.000 1.133 359 Y CA -0.250 57.794 58.100 -0.093 0.000 1.152 359 Y CB 0.966 39.389 38.460 -0.061 0.000 1.215 359 Y HN 0.296 nan 8.280 nan 0.000 0.466 360 F N 0.255 120.339 119.950 0.224 0.000 2.556 360 F HA 0.428 4.954 4.527 -0.000 0.000 0.314 360 F C -0.199 175.609 175.800 0.013 0.000 1.106 360 F CA -0.961 57.053 58.000 0.024 0.000 0.911 360 F CB 2.077 41.025 39.000 -0.086 0.000 1.190 360 F HN 0.199 nan 8.300 nan 0.000 0.448 361 T N 3.424 117.989 114.554 0.019 0.000 2.799 361 T HA 0.520 4.870 4.350 -0.000 0.000 0.286 361 T C -1.016 173.599 174.700 -0.142 0.000 0.973 361 T CA -0.237 61.874 62.100 0.019 0.000 1.035 361 T CB 0.191 69.051 68.868 -0.012 0.000 0.932 361 T HN 0.207 nan 8.240 nan 0.000 0.469 362 F N 2.926 122.919 119.950 0.071 0.000 2.427 362 F HA 0.539 5.066 4.527 -0.000 0.000 0.348 362 F C 0.148 175.946 175.800 -0.003 0.000 1.125 362 F CA -0.959 57.065 58.000 0.039 0.000 0.989 362 F CB 1.061 40.081 39.000 0.033 0.000 1.165 362 F HN 0.349 nan 8.300 nan 0.000 0.442 363 I N 3.921 124.573 120.570 0.138 0.000 2.354 363 I HA 0.396 4.565 4.170 -0.000 0.000 0.286 363 I C -0.071 176.091 176.117 0.076 0.000 1.007 363 I CA -0.172 61.169 61.300 0.068 0.000 1.167 363 I CB 1.240 39.256 38.000 0.026 0.000 1.320 363 I HN 0.678 nan 8.210 nan 0.000 0.458 364 T N 0.281 114.868 114.554 0.055 0.000 2.742 364 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 364 T C -0.377 174.330 174.700 0.012 0.000 1.025 364 T CA -0.705 61.421 62.100 0.044 0.000 1.020 364 T CB 1.651 70.550 68.868 0.051 0.000 1.317 364 T HN 0.527 nan 8.240 nan 0.000 0.538 365 D N -0.372 120.035 120.400 0.011 0.000 3.133 365 D HA -0.145 4.495 4.640 -0.000 0.000 0.239 365 D C -0.606 175.696 176.300 0.003 0.000 1.136 365 D CA -0.105 53.897 54.000 0.003 0.000 0.898 365 D CB -1.607 39.191 40.800 -0.004 0.000 0.959 365 D HN 0.863 nan 8.370 nan 0.000 0.415 366 c N 2.007 120.611 118.600 0.007 0.000 2.499 366 c HA 0.651 5.221 4.570 -0.000 0.000 0.386 366 c C 2.014 176.106 174.090 0.004 0.000 1.293 366 c CA 0.004 56.336 56.329 0.005 0.000 1.884 366 c CB 0.336 42.851 42.510 0.008 0.000 2.509 366 c HN 0.688 nan 8.230 nan 0.000 0.566 367 K N 1.410 121.812 120.400 0.002 0.000 2.519 367 K HA -0.100 4.220 4.320 -0.000 0.000 0.196 367 K C 0.604 177.205 176.600 0.002 0.000 1.041 367 K CA 1.812 58.100 56.287 0.002 0.000 0.954 367 K CB -0.139 32.361 32.500 0.001 0.000 0.774 367 K HN 0.864 nan 8.250 nan 0.000 0.480 368 D N -0.954 119.447 120.400 0.003 0.000 2.468 368 D HA 0.215 4.855 4.640 -0.000 0.000 0.272 368 D C -2.390 173.912 176.300 0.004 0.000 1.221 368 D CA -1.797 52.205 54.000 0.003 0.000 0.860 368 D CB 1.444 42.245 40.800 0.002 0.000 1.190 368 D HN -0.080 nan 8.370 nan 0.000 0.509 369 P HA -0.275 nan 4.420 nan 0.000 0.219 369 P C 1.517 178.821 177.300 0.006 0.000 1.153 369 P CA 2.601 65.705 63.100 0.006 0.000 0.865 369 P CB 0.292 31.995 31.700 0.005 0.000 0.788 370 K N -0.360 120.043 120.400 0.005 0.000 2.074 370 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 370 K C 2.217 178.820 176.600 0.005 0.000 1.048 370 K CA 2.056 58.345 56.287 0.005 0.000 0.926 370 K CB -1.774 30.728 32.500 0.003 0.000 0.713 370 K HN 0.244 nan 8.250 nan 0.000 0.444 371 A N 0.617 123.440 122.820 0.005 0.000 1.849 371 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 371 A C 1.876 179.464 177.584 0.007 0.000 1.202 371 A CA 1.270 53.310 52.037 0.005 0.000 0.629 371 A CB -1.093 17.909 19.000 0.004 0.000 0.834 371 A HN 0.702 nan 8.150 nan 0.000 0.447 372 c N 0.477 119.083 118.600 0.009 0.000 2.676 372 c HA 0.477 5.047 4.570 -0.000 0.000 0.416 372 c C 0.969 175.068 174.090 0.014 0.000 1.299 372 c CA -0.554 55.783 56.329 0.013 0.000 2.048 372 c CB -0.119 42.401 42.510 0.017 0.000 2.713 372 c HN 0.562 nan 8.230 nan 0.000 0.624 373 T N 2.760 117.324 114.554 0.016 0.000 2.902 373 T HA 0.440 4.790 4.350 -0.000 0.000 0.280 373 T C 0.070 174.784 174.700 0.022 0.000 0.992 373 T CA -0.343 61.767 62.100 0.016 0.000 1.015 373 T CB 0.557 69.433 68.868 0.014 0.000 1.044 373 T HN 0.338 nan 8.240 nan 0.000 0.520 374 I N 1.657 122.238 120.570 0.019 0.000 2.529 374 I HA 0.202 4.371 4.170 -0.000 0.000 0.284 374 I C 0.301 176.436 176.117 0.030 0.000 1.082 374 I CA 0.278 61.591 61.300 0.022 0.000 1.406 374 I CB 0.021 38.030 38.000 0.015 0.000 1.405 374 I HN 0.378 nan 8.210 nan 0.000 0.548 375 L N 0.000 121.249 121.223 0.043 0.000 2.949 375 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 375 L CA 0.000 54.876 54.840 0.060 0.000 0.813 375 L CB 0.000 42.132 42.059 0.121 0.000 0.961 375 L HN 0.000 nan 8.230 nan 0.000 0.502